Details of the Drug

General Information of Drug (ID: DMT3QYZ)

Drug Name
Acenaphthenol
Synonyms
GEO-00001; MXUCIEHYJYRTLT-UHFFFAOYSA-; MXUCIEHYJYRTLT-UHFFFAOYSA-N; SCHEMBL345448; W-200056; 1,2-Dihydro-1-acenaphthylenol; 1,2-dihydroacenaphthylen-1-ol; 1-ACENAPHTHENOL; 1-Acenaphthalenol; 1-Acenaphthenol, 99%; 1-Acenaphthylenol, 1,2-dihydro-; 1-Acenaphthylenol,1,2-dihydro-; 1-Acenaphthylenol,2-dihydro-; 1-Hydroxyacenaphthene; 28807-94-5; 7-Acenaphthenol; AC1L2L0C; AC1Q7A0H; ACMC-1B4IN; Acenaphthen-1-ol; Acenaphthene-1-ol; 1-Acenaphthenol; Acenaphthenol-1; Acenaphthylenol, 1,2-dihydro-; DTXSID20951449; HMS1666F13
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 170.21
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C12H10O
IUPAC Name
1,2-dihydroacenaphthylen-1-ol
Canonical SMILES
C1C(C2=CC=CC3=C2C1=CC=C3)O
InChI
MXUCIEHYJYRTLT-UHFFFAOYSA-N
InChIKey
1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2
Cross-matching ID
PubChem CID
22750
CAS Number
6306-07-6
INTEDE ID
DR2000

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aldo-keto reductase 1C3 (AKR1C3)
Main DME 		DEGQTXO AK1C3_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Regulation of Drug Effects [2]
Aldo-keto reductase family 1 member C2 (AKR1C2) OTQ2XMO3 AK1C2_HUMAN Biotransformations [3]
Aldo-keto reductase family 1 member C3 (AKR1C3) OTU2SXBA AK1C3_HUMAN Biotransformations [3]
Cytochrome P450 2A13 (CYP2A13) OTVUDLT3 CP2AD_HUMAN Biotransformations [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Expression and characterization of four recombinant human dihydrodiol dehydrogenase isoforms: oxidation of trans-7, 8-dihydroxy-7,8-dihydrobenzo[a]pyrene to the activated o-quinone metabolite benzo[a]pyrene-7,8-dione. Biochemistry. 1998 May 12;37(19):6781-90.
2 Derivatives of pyrimidine, phthalimide and anthranilic acid as inhibitors of human hydroxysteroid dehydrogenase AKR1C1. Chem Biol Interact. 2009 Mar 16;178(1-3):158-64.
3 New enzymatic assay for the AKR1C enzymes. Chem Biol Interact. 2013 Feb 25;202(1-3):204-9.
4 Oxidation of Acenaphthene and Acenaphthylene by Human Cytochrome P450 Enzymes. Chem Res Toxicol. 2015 Feb 16;28(2):268-78.